2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C22H27NO6S — CID 46274581

About 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 46274581) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 46274581
• Molecular Formula: C22H27NO6S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.16
• IUPAC Name: 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: CCOc1cc2c(cc1OCC)C(CC(=O)O)N(S(=O)(=O)c1ccc(C)cc1)CC2
• InChI: InChI=1S/C22H27NO6S/c1-4-28-20-12-16-10-11-23(30(26,27)17-8-6-15(3)7-9-17)19(14-22(24)25)18(16)13-21(20)29-5-2/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3,(H,24,25)
• InChIKey: IEHPXMJRGQTAKB-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The IUPAC name of 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 46274581) is 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is CCOc1cc2c(cc1OCC)C(CC(=O)O)N(S(=O)(=O)c1ccc(C)cc1)CC2.

What is the InChIKey of 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The InChIKey is IEHPXMJRGQTAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-4-28-20-12-16-10-11-23(30(26,27)17-8-6-15(3)7-9-17)19(14-22(24)25)18(16)13-21(20)29-5-2/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3,(H,24,25).

What are the key properties of 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 433.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 46274581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).